N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

C19H31N3O6S — CID 4868600

IUPACN-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)N1CCCC1CO
InChIInChI=1S/C19H31N3O6S/c1-5-11(2)15(18(26)21-8-6-7-12(21)10-23)20-17(25)16-19(3,4)29(27,28)14-9-13(24)22(14)16/h11-12,14-16,23H,5-10H2,1-4H3,(H,20,25)
InChIKeyZMBRYACMYBPHCW-UHFFFAOYSA-N
MW429.54 g/mol
LogP-0.37
Rot. Bonds6

About N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 4868600) has the molecular formula C19H31N3O6S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
PubChem CID4868600
Molecular FormulaC19H31N3O6S
Molecular Weight429.54 g/mol
Exact Mass429.19
IUPAC NameN-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)N1CCCC1CO
InChIInChI=1S/C19H31N3O6S/c1-5-11(2)15(18(26)21-8-6-7-12(21)10-23)20-17(25)16-19(3,4)29(27,28)14-9-13(24)22(14)16/h11-12,14-16,23H,5-10H2,1-4H3,(H,20,25)
InChIKeyZMBRYACMYBPHCW-UHFFFAOYSA-N
XLogP-0.37
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide with MolForge

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Related Compounds

(2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid
CID 126417500
2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
CID 4964990
3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4965531
2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 4965068
N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4839279
N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
CID 90795689
1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 4964769
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 4838260
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4966525
methyl N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]pentan-2-yl]carbamate
CID 58371708
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 61410735
N-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 66261585

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The IUPAC name of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (CID 4868600) is N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.
What is the SMILES notation for N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The canonical SMILES for N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is CCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)N1CCCC1CO.
What is the InChIKey of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The InChIKey is ZMBRYACMYBPHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O6S/c1-5-11(2)15(18(26)21-8-6-7-12(21)10-23)20-17(25)16-19(3,4)29(27,28)14-9-13(24)22(14)16/h11-12,14-16,23H,5-10H2,1-4H3,(H,20,25).
What are the key properties of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 429.54 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 4868600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).